/* 
 * File:   MDAlgorithms.h
 * Author: georgy
 *
 * Created on February, 2012
 */

#ifndef _MDALGORITHMS_H
#define	_MDALGORITHMS_H

#include <vector>
#include "Particle.h"



// single step of simulation algothim.
void simulation_step(std::vector<fltParticle>  &p,
                     float                     dt,      // time step.
                     float                     cutOff,  // cut-off.
                     float                     L);      // Linear size of cube.



void calc_accelerations(std::vector<fltParticle>  &p,
                        float                     cutOff); // cut-off distance.



void initialize_conditions(std::vector<fltParticle>  &p,
                           float                     L,  // Linear size of cube.
                           float                     T); // Tempretature.



float calc_temperature(std::vector<fltParticle>  &p);



#endif	/* _MDALGORITHMS_H */

